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Table 1 Overview of new features and their application to a variety of use cases

From: CheS-Mapper 2.0 for visual validation of (Q)SAR models

  New feature       
(a) Sorting of compound/cluster list according to selected feature       
(b) Highlighting two features simultaneously       
(c) Computing embedding quality and distances       
(d) Determination of common properties of compounds/clusters       
(e) Compute mean SALI values to detect activity cliffs       
(f) KNIME integration       
Dataset Use case (a) (b) (c) (d) (e) (f)
Caco-2 Inspect (Q)SAR information using integrated features      
  Compare (Q)SAR models and validation methods    
Cox-2 Inspect (Q)SAR information by mining structural fragments    
  Inspect validation results with respect to activity cliffs     
EPA FHM Inspect applicability domain algorithms     
CPDB Hamster Compare modeling with different feature sets  
  (Provided in Additional file 2)